GENERAL INFO

Title: 000055428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 7 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.81640239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6988 2.1000 0.8720 4.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3148 -169.9227 -149.8200 15.4313 -15.6514 -2.3642

JOB |

Energies

Energy Value Units
SCF Done: -1630.81629239 Eh
Zero-point correction 0.304572 Eh
Thermal correction to Energy 0.332645 Eh
Thermal correction to Enthalpy 0.333590 Eh
Thermal correction to Gibbs Free Energy 0.239941 Eh
Sum of electronic and zero-point Energies -1630.511720 Eh
Sum of electronic and thermal Energies -1630.483647 Eh
Sum of electronic and thermal Enthalpies -1630.482703 Eh
Sum of electronic and thermal Free Energies -1630.576352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 2.2542 -0.1018 4.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9493 -167.9065 -151.8655 7.2599 -20.6970 6.1397

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